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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2017-08-03 09:45:45
- chipmunk
- Member
- Registered: 2015-11-12
- Posts: 23
Can geometry optimisation be done with MCPDFT?
Dear Developers,
I was trying to do optimisation with MCPDFT, but I got errors. The input and output are below. I guess MCPDFT does not support geometry optimisation?
.....
........
&MCPDFT
&ALASKA
...... No automatic utilization of translational and rotational invariance of the energy is employed.
###############################################################################
###############################################################################
### ###
### ###
### Somthings wrong in dim. in p2cs ###
### ###
### ###
###############################################################################
###############################################################################Last edited by chipmunk (2017-10-10 21:07:29)
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#2 2017-10-05 20:19:42
- sandx
- Member
- Registered: 2017-10-05
- Posts: 1
Re: Can geometry optimisation be done with MCPDFT?
Hello,
It should work if you specify that numerical gradients should be used. This is done via:
&ALASKA
NUMERICALAnalytic gradients are likely to be implemented shortly.
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#3 2017-10-10 15:01:58
- chipmunk
- Member
- Registered: 2015-11-12
- Posts: 23
Re: Can geometry optimisation be done with MCPDFT?
Hello,
It should work if you specify that numerical gradients should be used. This is done via:
&ALASKA NUMERICALAnalytic gradients are likely to be implemented shortly.
Thank you sandx. I am going to try this.
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#4 2017-10-13 16:26:10
- chipmunk
- Member
- Registered: 2015-11-12
- Posts: 23
Re: Can geometry optimisation be done with MCPDFT?
Hello Sandx,
This does not work. So, I should wait for the analytical version. I read the paper recently, and hope that it will be available in OpenMolcas soon.
https://arxiv.org/abs/1709.04985
Update: OpenMolcas 17 is working.
Thank you.
Last edited by chipmunk (2017-10-13 18:14:12)
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